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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C*V	¹Σ

	hartrees
Energy at 0K	-491.415399
Energy at 298.15K	-491.416149
HF Energy	-491.415399
Nuclear repulsion energy	79.401692

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3588	3564	180.08
2	A'	2004	1990	569.40
3	A'	865	859	0.91
4	A'	671	667	314.28
5	A'	450	447	49.13
6	A"	473	470	4.18

Atom	x (Å)	y (Å)
N1	-0.166	1.697
C2	0.000	0.496
S3	0.041	-1.082
H4	0.510	2.450

	N1	C2	S3	H4
N1		1.2123	2.7862	1.0126
C2	1.2123		1.5781	2.0197
S3	2.7862	1.5781		3.5629
H4	1.0126	2.0197	3.5629

All results from a given calculation for HNCS (Isothiocyanic acid)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C*V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-491.410450
Energy at 298.15K
HF Energy	-491.410450
Nuclear repulsion energy	79.474333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3828	3801	634.64
2	Σ	2115	2100	615.71
3	Σ	851	845	18.53
4	Π	470	466	9.05
4	Π	470	466	9.05
5	Π	516i	512i	136.63
5	Π	516i	512i	136.63

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.685
C2	0.000	0.000	-0.497
S3	0.000	0.000	1.091
H4	0.000	0.000	-2.681

	N1	C2	S3	H4
N1		1.1878	2.7757	0.9963
C2	1.1878		1.5878	2.1841
S3	2.7757	1.5878		3.7719
H4	0.9963	2.1841	3.7719

Number	Element	Mulliken
1	N	-0.133
2	C	0.043
3	S	-0.103
4	H	0.193

	x	y	z	Total
	1.082	1.585	0.000	1.919
CHELPG
AIM
ESP

	x	y	z
x	3.294	-0.208	0.000
y	-0.208	9.349	0.000
z	0.000	0.000	3.141

<r²>	61.148
(<r²>)^1/2	7.820